Task 38606244

Name tnks2_A05_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND9363_0
Workunit 31560048
Created 14 Apr 2026, 7:52:35 UTC
Sent 14 Apr 2026, 7:52:45 UTC
Report deadline 19 Apr 2026, 7:52:45 UTC
Received 14 Apr 2026, 11:17:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606178
Run time 3 hours 23 min 17 sec
CPU time 3 hours 21 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.65 MB
Peak swap size 6.60 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:54:05 (27592): wrapper (7.9.26016): starting
09:54:05 (27592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
09:54:06 (27592): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:54:06 (27592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:16:14 (27592): C:/Windows/system32/cmd.exe exited; CPU time 12105.578125
13:16:14 (27592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 247778253 bytes.
Dumping objects ->
{3835262} normal block at 0x000001FC8E13C740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001FC8E13C3C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001FC8E13C4A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000001FC8E13C430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001FC8E13BEF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x000001FC8FD68030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835174} normal block at 0x000001FC8E10F450, 8 bytes long.
 Data: <  [&#142;&#252;   > 00 00 5B 8E FC 01 00 00 
{3833967} normal block at 0x000001FC8E10EFF0, 8 bytes long.
 Data: < &#230; &#142;&#252;   > 90 E6 0F 8E FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FC8E101800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FC8E103470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001FC8E118F40, 16 bytes long.
 Data: < &#150; &#142;&#252;           > 98 96 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FC8E118FE0, 16 bytes long.
 Data: <p&#150; &#142;&#252;           > 70 96 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FC8E110A20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001FC8E118860, 16 bytes long.
 Data: <H&#150; &#142;&#252;           > 48 96 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC8E118A40, 16 bytes long.
 Data: < &#150; &#142;&#252;           > 20 96 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FC8E118B80, 16 bytes long.
 Data: <&#248;&#149; &#142;&#252;           > F8 95 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC8E118B30, 16 bytes long.
 Data: <&#208;&#149; &#142;&#252;           > D0 95 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC8E111BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001FC8E118E50, 16 bytes long.
 Data: <&#232;  &#142;&#252;           > E8 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC8E111080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001FC8E119170, 16 bytes long.
 Data: <&#192;  &#142;&#252;           > C0 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC8E1189F0, 16 bytes long.
 Data: <   &#142;&#252;           > 98 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC8E118810, 16 bytes long.
 Data: <p  &#142;&#252;           > 70 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC8E118AE0, 16 bytes long.
 Data: <H  &#142;&#252;           > 48 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC8E1190D0, 16 bytes long.
 Data: <   &#142;&#252;           > 20 01 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC8E119120, 16 bytes long.
 Data: <&#248;  &#142;&#252;           > F8 00 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC8E110AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001FC8E118E00, 16 bytes long.
 Data: <&#208;  &#142;&#252;           > D0 00 10 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC8E1000D0, 320 bytes long.
 Data: < &#142; &#142;&#252;   &#224;  &#142;&#252;   > 00 8E 11 8E FC 01 00 00 E0 0A 11 8E FC 01 00 00 
{279} normal block at 0x000001FC8E1187C0, 16 bytes long.
 Data: <&#176;&#149; &#142;&#252;           > B0 95 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC8E118720, 16 bytes long.
 Data: < &#149; &#142;&#252;           > 88 95 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC8E110F60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001FC8E1188B0, 16 bytes long.
 Data: <`&#149; &#142;&#252;           > 60 95 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC8E111680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001FC8E118590, 16 bytes long.
 Data: <&#168;&#148; &#142;&#252;           > A8 94 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC8E118540, 16 bytes long.
 Data: < &#148; &#142;&#252;           > 80 94 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC8E118D10, 16 bytes long.
 Data: <X&#148; &#142;&#252;           > 58 94 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC8E1189A0, 16 bytes long.
 Data: <0&#148; &#142;&#252;           > 30 94 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC8E118A90, 16 bytes long.
 Data: < &#148; &#142;&#252;           > 08 94 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC8E118680, 16 bytes long.
 Data: <&#224;&#147; &#142;&#252;           > E0 93 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC8E118630, 16 bytes long.
 Data: <&#224;  &#142;&#252;           > E0 1F 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC8E111FE0, 40 bytes long.
 Data: <0&#134; &#142;&#252;   0 &#214; &#252;   > 30 86 11 8E FC 01 00 00 30 80 D6 8F FC 01 00 00 
{265} normal block at 0x000001FC8E118CC0, 16 bytes long.
 Data: <&#192;&#147; &#142;&#252;           > C0 93 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC8E1184A0, 16 bytes long.
 Data: < &#147; &#142;&#252;           > 98 93 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC8E111140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001FC8E118EF0, 16 bytes long.
 Data: <p&#147; &#142;&#252;           > 70 93 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC8E119370, 992 bytes long.
 Data: <&#240;&#142; &#142;&#252;   @  &#142;&#252;   > F0 8E 11 8E FC 01 00 00 40 11 11 8E FC 01 00 00 
{97} normal block at 0x000001FC8E110E40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001FC8E10ECD0, 16 bytes long.
 Data: <   &#142;&#252;           > 80 1B 11 8E FC 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FC8E111B80, 40 bytes long.
 Data: <&#208;&#236; &#142;&#252;   @  &#142;&#252;   > D0 EC 10 8E FC 01 00 00 40 0E 11 8E FC 01 00 00 
{74} normal block at 0x000001FC8E10E910, 16 bytes long.
 Data: < &#234;&#174;&#188;&#246;           > 80 EA AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FC8E10F1D0, 16 bytes long.
 Data: <@&#233;&#174;&#188;&#246;           > 40 E9 AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FC8E10EE10, 16 bytes long.
 Data: <&#248;W&#171;&#188;&#246;           > F8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FC8E10EC30, 16 bytes long.
 Data: <&#216;W&#171;&#188;&#246;           > D8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC8E10EBE0, 16 bytes long.
 Data: <P &#171;&#188;&#246;           > 50 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC8E10F400, 16 bytes long.
 Data: <0 &#171;&#188;&#246;           > 30 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC8E10E870, 16 bytes long.
 Data: <&#224; &#171;&#188;&#246;           > E0 02 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC8E10F540, 16 bytes long.
 Data: <  &#171;&#188;&#246;           > 10 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC8E10F680, 16 bytes long.
 Data: <p &#171;&#188;&#246;           > 70 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC8E10E9B0, 16 bytes long.
 Data: < &#192;&#169;&#188;&#246;           > 18 C0 A9 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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